Wanyi Jiang, Marie Laury, Sammer Tekarli, and Angela K. Wilson
Department of Chemistry and Center for Advanced Scientific Computing and Modeling
University of North Texas

Density functional theory is often the method of choice for transition metal calculations, due to its computational cost and success in providing insight about numerous chemical problems. Despite the reputed successes, the determination of the “best” functional to use in calculations is still not necessarily obvious. To assess the appropriateness of various density functionals for transition metal systems, comprehensive studies of a large number of functionals and a large, diverse representation of transition metals are necessary. Unfortunately, prior studies have largely focused upon a small set of functionals or a relatively limited set of molecules, and the "best" functional, overall, has not been consistent from one study to the next. We present an extensive study of over 50 functionals, and nearly 200 3d transition metal species.